GENERAL INFO

Title: 000002015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -629.968792109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5993 -0.0024 5.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9684 -82.4905 -92.1698 0.0000 0.0001 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -629.968792108 Eh
Zero-point correction 0.184121 Eh
Thermal correction to Energy 0.194692 Eh
Thermal correction to Enthalpy 0.195637 Eh
Thermal correction to Gibbs Free Energy 0.147902 Eh
Sum of electronic and zero-point Energies -629.784671 Eh
Sum of electronic and thermal Energies -629.774100 Eh
Sum of electronic and thermal Enthalpies -629.773156 Eh
Sum of electronic and thermal Free Energies -629.820890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5993 -0.0006 5.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9685 -82.4853 -92.1698 0.0000 0.0001 -0.0043

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